3,4-difluoro-N-[2-(2-methyl-1H-indol-3-yl)ethyl]benzamide;N-[2-(2-methyl-1H-indol-3-yl)ethyl]-4-(trifluoromethyl)benzamide

C37H33F5N4O2 — CID 68571648

IUPAC3,4-difluoro-N-[2-(2-methyl-1H-indol-3-yl)ethyl]benzamide;N-[2-(2-methyl-1H-indol-3-yl)ethyl]-4-(trifluoromethyl)benzamide
SMILESCc1[nH]c2ccccc2c1CCNC(=O)c1ccc(C(F)(F)F)cc1.Cc1[nH]c2ccccc2c1CCNC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C19H17F3N2O.C18H16F2N2O/c1-12-15(16-4-2-3-5-17(16)24-12)10-11-23-18(25)13-6-8-14(9-7-13)19(20,21)22;1-11-13(14-4-2-3-5-17(14)22-11)8-9-21-18(23)12-6-7-15(19)16(20)10-12/h2-9,24H,10-11H2,1H3,(H,23,25);2-7,10,22H,8-9H2,1H3,(H,21,23)
InChIKeyBJWSMSSSABKARW-UHFFFAOYSA-N
MW660.69 g/mol
LogP8.19
Rot. Bonds8

About 3,4-difluoro-N-[2-(2-methyl-1H-indol-3-yl)ethyl]benzamide;N-[2-(2-methyl-1H-indol-3-yl)ethyl]-4-(trifluoromethyl)benzamide

3,4-difluoro-N-[2-(2-methyl-1H-indol-3-yl)ethyl]benzamide;N-[2-(2-methyl-1H-indol-3-yl)ethyl]-4-(trifluoromethyl)benzamide (PubChem CID 68571648) has the molecular formula C37H33F5N4O2 and a molecular weight of 660.69 g/mol. Its IUPAC name is 3,4-difluoro-N-[2-(2-methyl-1H-indol-3-yl)ethyl]benzamide;N-[2-(2-methyl-1H-indol-3-yl)ethyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3,4-difluoro-N-[2-(2-methyl-1H-indol-3-yl)ethyl]benzamide;N-[2-(2-methyl-1H-indol-3-yl)ethyl]-4-(trifluoromethyl)benzamide
PubChem CID68571648
Molecular FormulaC37H33F5N4O2
Molecular Weight660.69 g/mol
Exact Mass660.25
IUPAC Name3,4-difluoro-N-[2-(2-methyl-1H-indol-3-yl)ethyl]benzamide;N-[2-(2-methyl-1H-indol-3-yl)ethyl]-4-(trifluoromethyl)benzamide
SMILESCc1[nH]c2ccccc2c1CCNC(=O)c1ccc(C(F)(F)F)cc1.Cc1[nH]c2ccccc2c1CCNC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C19H17F3N2O.C18H16F2N2O/c1-12-15(16-4-2-3-5-17(16)24-12)10-11-23-18(25)13-6-8-14(9-7-13)19(20,21)22;1-11-13(14-4-2-3-5-17(14)22-11)8-9-21-18(23)12-6-7-15(19)16(20)10-12/h2-9,24H,10-11H2,1H3,(H,23,25);2-7,10,22H,8-9H2,1H3,(H,21,23)
InChIKeyBJWSMSSSABKARW-UHFFFAOYSA-N
XLogP8.19
TPSA89.78 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.69
LogP ≤ 58.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

CID 9888211
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CID 5311097
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CID 9827407
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CID 72706059
CID 5328102
CID 5328102
CID 16105503
CID 16105503
CID 16105511
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CID 25138258
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CID 71677776
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CID 74331697
CID 74331697
CID 9802550
CID 9802550

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[2-(2-methyl-1H-indol-3-yl)ethyl]benzamide;N-[2-(2-methyl-1H-indol-3-yl)ethyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of 3,4-difluoro-N-[2-(2-methyl-1H-indol-3-yl)ethyl]benzamide;N-[2-(2-methyl-1H-indol-3-yl)ethyl]-4-(trifluoromethyl)benzamide (CID 68571648) is 3,4-difluoro-N-[2-(2-methyl-1H-indol-3-yl)ethyl]benzamide;N-[2-(2-methyl-1H-indol-3-yl)ethyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 3,4-difluoro-N-[2-(2-methyl-1H-indol-3-yl)ethyl]benzamide;N-[2-(2-methyl-1H-indol-3-yl)ethyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for 3,4-difluoro-N-[2-(2-methyl-1H-indol-3-yl)ethyl]benzamide;N-[2-(2-methyl-1H-indol-3-yl)ethyl]-4-(trifluoromethyl)benzamide is Cc1[nH]c2ccccc2c1CCNC(=O)c1ccc(C(F)(F)F)cc1.Cc1[nH]c2ccccc2c1CCNC(=O)c1ccc(F)c(F)c1.
What is the InChIKey of 3,4-difluoro-N-[2-(2-methyl-1H-indol-3-yl)ethyl]benzamide;N-[2-(2-methyl-1H-indol-3-yl)ethyl]-4-(trifluoromethyl)benzamide?
The InChIKey is BJWSMSSSABKARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O.C18H16F2N2O/c1-12-15(16-4-2-3-5-17(16)24-12)10-11-23-18(25)13-6-8-14(9-7-13)19(20,21)22;1-11-13(14-4-2-3-5-17(14)22-11)8-9-21-18(23)12-6-7-15(19)16(20)10-12/h2-9,24H,10-11H2,1H3,(H,23,25);2-7,10,22H,8-9H2,1H3,(H,21,23).
What are the key properties of 3,4-difluoro-N-[2-(2-methyl-1H-indol-3-yl)ethyl]benzamide;N-[2-(2-methyl-1H-indol-3-yl)ethyl]-4-(trifluoromethyl)benzamide?
3,4-difluoro-N-[2-(2-methyl-1H-indol-3-yl)ethyl]benzamide;N-[2-(2-methyl-1H-indol-3-yl)ethyl]-4-(trifluoromethyl)benzamide has a molecular weight of 660.69 g/mol, XLogP of 8.19, 8 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[2-(2-methyl-1H-indol-3-yl)ethyl]benzamide;N-[2-(2-methyl-1H-indol-3-yl)ethyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 68571648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).